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Summary Geometry Related PDB entries

M2I

Summary

Name:	[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
Formula:	C17 H12 F3 N5 O
Formal charge:	0
Formula weight:	359.305 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
OpenEye OEToolkits	2.0.7	[(3~{S})-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-2,3-dihydroindol-1-yl]-[3-(trifluoromethyl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12
InChI	InChI	1.03	InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1
InChIKey	InChI	1.03	ANOXZICGUBIZRA-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]nnn3)c4ccccc24
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4

222415

PDB entries from 2024-07-10

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